3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate

C14H21NO6 — CID 146181886

IUPAC3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCC(O)CO
InChIInChI=1S/C14H21NO6/c1-15-11(14(20)21-5-4-10(17)8-16)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,15-19H,4-6,8H2,1H3/t10?,11-/m0/s1
InChIKeyWAGBYZBWXWHMCD-DTIOYNMSSA-N
MW299.32 g/mol
LogP-0.49
Rot. Bonds8

About 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate

3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate (PubChem CID 146181886) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Name3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate
PubChem CID146181886
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCC(O)CO
InChIInChI=1S/C14H21NO6/c1-15-11(14(20)21-5-4-10(17)8-16)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,15-19H,4-6,8H2,1H3/t10?,11-/m0/s1
InChIKeyWAGBYZBWXWHMCD-DTIOYNMSSA-N
XLogP-0.49
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate
CID 58271494
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate?
The IUPAC name of 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate (CID 146181886) is 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate.
What is the SMILES notation for 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate?
The canonical SMILES for 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate is CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCC(O)CO.
What is the InChIKey of 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate?
The InChIKey is WAGBYZBWXWHMCD-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H21NO6/c1-15-11(14(20)21-5-4-10(17)8-16)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,15-19H,4-6,8H2,1H3/t10?,11-/m0/s1.
What are the key properties of 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate?
3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate has a molecular weight of 299.32 g/mol, XLogP of -0.49, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate is sourced from PubChem (CID 146181886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).